8XGB

Crystal structure of human secretory glutaminyl cyclase in complex with (S)-1-(1H-benzo[d]imidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2023-04-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	H 3
Unit cell lengths	156.421, 156.421, 80.934
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.241 - 3.240
R-factor	0.3292
Rwork	0.321
R-free	0.41790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.881
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.166	0.157	0.704
Rmeas	0.175	0.165	0.750
Rpim	0.054	0.050	0.251
Total number of observations	307970
Number of reflections	30932	1629	1201
<I/σ(I)>	5.8
Completeness [%]	94.5	100	73.5
Redundancy	10	10.7	8
CC(1/2)	0.988	0.976	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	12% -16% PEG 4000, 0.2M MgCl2, 0.1M Tris HCl, pH 8.5